(4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one

C22H25N3O3 — CID 59721196

IUPAC(4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESCC(=O)N1[C@@H]2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1cccc2c1OCC=C2
InChIInChI=1S/C22H25N3O3/c1-13(26)25-18-10-3-2-9-16(18)24-17-12-23-22(27)19(17)20(25)15-8-4-6-14-7-5-11-28-21(14)15/h4-8,16,18,20,24H,2-3,9-12H2,1H3,(H,23,27)/t16-,18-,20-/m1/s1
InChIKeyBHQMQLYMSWVHNF-YVWKXTFCSA-N
MW379.46 g/mol
LogP2.28
Rot. Bonds1

About (4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one

(4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 59721196) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

Compound Name(4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
PubChem CID59721196
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESCC(=O)N1[C@@H]2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1cccc2c1OCC=C2
InChIInChI=1S/C22H25N3O3/c1-13(26)25-18-10-3-2-9-16(18)24-17-12-23-22(27)19(17)20(25)15-8-4-6-14-7-5-11-28-21(14)15/h4-8,16,18,20,24H,2-3,9-12H2,1H3,(H,23,27)/t16-,18-,20-/m1/s1
InChIKeyBHQMQLYMSWVHNF-YVWKXTFCSA-N
XLogP2.28
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The IUPAC name of (4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 59721196) is (4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one.
What is the SMILES notation for (4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The canonical SMILES for (4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one is CC(=O)N1[C@@H]2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1cccc2c1OCC=C2.
What is the InChIKey of (4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The InChIKey is BHQMQLYMSWVHNF-YVWKXTFCSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-13(26)25-18-10-3-2-9-16(18)24-17-12-23-22(27)19(17)20(25)15-8-4-6-14-7-5-11-28-21(14)15/h4-8,16,18,20,24H,2-3,9-12H2,1H3,(H,23,27)/t16-,18-,20-/m1/s1.
What are the key properties of (4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
(4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 379.46 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5aR,9aR)-5-acetyl-4-(2H-chromen-8-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 59721196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).